openmopac / mopac

Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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Activate numerical tests & add an erratic test #148

Closed godotalgorithm closed 1 year ago

godotalgorithm commented 1 year ago

I'm activating numerical tests on heat of formation outputs, which should have tighter tolerances than other outputs. I have a relatively loose tolerance to start with, and I may have to add precision keywords to tighten up a few of the more sensitive tests. Also, Jimmy reported a bug recently that I haven't been able to reliably reproduce, so I'm adding it to the erratic tests for now.

Status

godotalgorithm commented 1 year ago

The numerical error threshold is adjustable so that it is not a barrier against adding new tests.